2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide

C24H29ClN2O4 — CID 55659861

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide
SMILESCc1cccc(C(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)N2CCOCC2)c1
InChIInChI=1S/C24H29ClN2O4/c1-17-4-2-5-19(12-17)21(27-6-10-29-11-7-27)16-26-23(28)15-18-13-20(25)24-22(14-18)30-8-3-9-31-24/h2,4-5,12-14,21H,3,6-11,15-16H2,1H3,(H,26,28)
InChIKeyLZZIZPFDFNACFV-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.54
Rot. Bonds6

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide (PubChem CID 55659861) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide
PubChem CID55659861
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide
SMILESCc1cccc(C(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)N2CCOCC2)c1
InChIInChI=1S/C24H29ClN2O4/c1-17-4-2-5-19(12-17)21(27-6-10-29-11-7-27)16-26-23(28)15-18-13-20(25)24-22(14-18)30-8-3-9-31-24/h2,4-5,12-14,21H,3,6-11,15-16H2,1H3,(H,26,28)
InChIKeyLZZIZPFDFNACFV-UHFFFAOYSA-N
XLogP3.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide
CID 112506492
2-chloro-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide;hydrochloride
CID 154856473
2-chloro-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]cyclopentene-1-carboxamide
CID 167784651
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
2-chloro-6-fluoro-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 112506509
N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-methylsulfonylpropanamide
CID 110623787
(2R)-2-amino-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 119849688
4-hydroxy-N-[2-[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
CID 95143165
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
3-methyl-N-[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1,2-oxazole-5-carboxamide
CID 39226854
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
CID 55659969

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide (CID 55659861) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide is Cc1cccc(C(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)N2CCOCC2)c1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide?
The InChIKey is LZZIZPFDFNACFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-17-4-2-5-19(12-17)21(27-6-10-29-11-7-27)16-26-23(28)15-18-13-20(25)24-22(14-18)30-8-3-9-31-24/h2,4-5,12-14,21H,3,6-11,15-16H2,1H3,(H,26,28).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide has a molecular weight of 444.96 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide is sourced from PubChem (CID 55659861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).